1,3-dimethyl-5-(piperidin-1-ium-4-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione

C13H21N4O3+ — CID 7059880

IUPAC1,3-dimethyl-5-(piperidin-1-ium-4-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/CC2CC[NH2+]CC2)C(=O)N(C)C1=O
InChIInChI=1S/C13H20N4O3/c1-16-11(18)10(12(19)17(2)13(16)20)8-15-7-9-3-5-14-6-4-9/h8-10,14H,3-7H2,1-2H3/p+1/b15-8+
InChIKeyTUIAVALOXMFMTD-OVCLIPMQSA-O
MW281.34 g/mol
LogP-1.30
Rot. Bonds3

About 1,3-dimethyl-5-(piperidin-1-ium-4-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-(piperidin-1-ium-4-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7059880) has the molecular formula C13H21N4O3+ and a molecular weight of 281.34 g/mol. Its IUPAC name is 1,3-dimethyl-5-(piperidin-1-ium-4-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-(piperidin-1-ium-4-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7059880
Molecular FormulaC13H21N4O3+
Molecular Weight281.34 g/mol
Exact Mass281.16
IUPAC Name1,3-dimethyl-5-(piperidin-1-ium-4-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/CC2CC[NH2+]CC2)C(=O)N(C)C1=O
InChIInChI=1S/C13H20N4O3/c1-16-11(18)10(12(19)17(2)13(16)20)8-15-7-9-3-5-14-6-4-9/h8-10,14H,3-7H2,1-2H3/p+1/b15-8+
InChIKeyTUIAVALOXMFMTD-OVCLIPMQSA-O
XLogP-1.30
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-butyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6996805
(5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6996806
1,3-Dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997407
(5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997543
(5S)-1-ethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997544
1,3-Dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-ium-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7000999
2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium
CID 7023460
(5R)-1-butyl-5-[2-(diethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7023461
Diethyl-[3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
CID 7059758
5-[3-(Diethylamino)propyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7059759
1,3-Dimethyl-5-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]-1,3-diazinane-2,4,6-trione
CID 7059764
1,3-Dimethyl-5-[(2,2,6,6-tetramethylpiperidin-4-yl)iminomethyl]-1,3-diazinane-2,4,6-trione
CID 7059765

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(piperidin-1-ium-4-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-(piperidin-1-ium-4-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7059880) is 1,3-dimethyl-5-(piperidin-1-ium-4-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-(piperidin-1-ium-4-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-(piperidin-1-ium-4-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione is CN1C(=O)C(/C=N/CC2CC[NH2+]CC2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-(piperidin-1-ium-4-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is TUIAVALOXMFMTD-OVCLIPMQSA-O. The full InChI is InChI=1S/C13H20N4O3/c1-16-11(18)10(12(19)17(2)13(16)20)8-15-7-9-3-5-14-6-4-9/h8-10,14H,3-7H2,1-2H3/p+1/b15-8+.
What are the key properties of 1,3-dimethyl-5-(piperidin-1-ium-4-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-(piperidin-1-ium-4-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 281.34 g/mol, XLogP of -1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(piperidin-1-ium-4-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7059880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).